(2S)-2-[(2-bromo-3-oxospiro[3.5]non-1-en-1-yl)amino]-2-[[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]methyl]butanoic acid

C26H26BrCl2N3O4 — CID 87582062

About (2S)-2-[(2-bromo-3-oxospiro[3.5]non-1-en-1-yl)amino]-2-[[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]methyl]butanoic acid

(2S)-2-[(2-bromo-3-oxospiro[3.5]non-1-en-1-yl)amino]-2-[[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]methyl]butanoic acid (PubChem CID 87582062) has the molecular formula C26H26BrCl2N3O4 and a molecular weight of 595.32 g/mol. Its IUPAC name is (2S)-2-[(2-bromo-3-oxospiro[3.5]non-1-en-1-yl)amino]-2-[[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]methyl]butanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[(2-bromo-3-oxospiro[3.5]non-1-en-1-yl)amino]-2-[[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]methyl]butanoic acid
• PubChem CID: 87582062
• Molecular Formula: C26H26BrCl2N3O4
• Molecular Weight: 595.32 g/mol
• Exact Mass: 593.05
• IUPAC Name: (2S)-2-[(2-bromo-3-oxospiro[3.5]non-1-en-1-yl)amino]-2-[[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]methyl]butanoic acid
• SMILES: CC[C@@](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)(NC1=C(Br)C(=O)C12CCCCC2)C(=O)O
• InChI: InChI=1S/C26H26BrCl2N3O4/c1-2-26(24(35)36,32-21-20(27)22(33)25(21)10-4-3-5-11-25)12-15-6-8-16(9-7-15)31-23(34)19-17(28)13-30-14-18(19)29/h6-9,13-14,32H,2-5,10-12H2,1H3,(H,31,34)(H,35,36)/t26-/m0/s1
• InChIKey: DNGINGWELRIYRO-SANMLTNESA-N
• XLogP: 6.15
• TPSA: 108.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.32
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-bromo-3-oxospiro[3.5]non-1-en-1-yl)amino]-2-[[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]methyl]butanoic acid?

The IUPAC name of (2S)-2-[(2-bromo-3-oxospiro[3.5]non-1-en-1-yl)amino]-2-[[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]methyl]butanoic acid (CID 87582062) is (2S)-2-[(2-bromo-3-oxospiro[3.5]non-1-en-1-yl)amino]-2-[[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]methyl]butanoic acid.

What is the SMILES notation for (2S)-2-[(2-bromo-3-oxospiro[3.5]non-1-en-1-yl)amino]-2-[[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]methyl]butanoic acid?

The canonical SMILES for (2S)-2-[(2-bromo-3-oxospiro[3.5]non-1-en-1-yl)amino]-2-[[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]methyl]butanoic acid is CC[C@@](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)(NC1=C(Br)C(=O)C12CCCCC2)C(=O)O.

What is the InChIKey of (2S)-2-[(2-bromo-3-oxospiro[3.5]non-1-en-1-yl)amino]-2-[[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]methyl]butanoic acid?

The InChIKey is DNGINGWELRIYRO-SANMLTNESA-N. The full InChI is InChI=1S/C26H26BrCl2N3O4/c1-2-26(24(35)36,32-21-20(27)22(33)25(21)10-4-3-5-11-25)12-15-6-8-16(9-7-15)31-23(34)19-17(28)13-30-14-18(19)29/h6-9,13-14,32H,2-5,10-12H2,1H3,(H,31,34)(H,35,36)/t26-/m0/s1.

What are the key properties of (2S)-2-[(2-bromo-3-oxospiro[3.5]non-1-en-1-yl)amino]-2-[[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]methyl]butanoic acid?

(2S)-2-[(2-bromo-3-oxospiro[3.5]non-1-en-1-yl)amino]-2-[[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]methyl]butanoic acid has a molecular weight of 595.32 g/mol, XLogP of 6.15, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(2-bromo-3-oxospiro[3.5]non-1-en-1-yl)amino]-2-[[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]methyl]butanoic acid is sourced from PubChem (CID 87582062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).